N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C22H18ClN5O3S2 — CID 6903023

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C22H18ClN5O3S2/c1-15-18(21(23)28(26-15)16-8-3-2-4-9-16)14-24-25-22(29)17-10-5-6-11-19(17)27-33(30,31)20-12-7-13-32-20/h2-14,27H,1H3,(H,25,29)/b24-14+
InChIKeyQTHRGBBTGNWMTN-ZVHZXABRSA-N
MW500.01 g/mol
LogP4.46
Rot. Bonds7

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 6903023) has the molecular formula C22H18ClN5O3S2 and a molecular weight of 500.01 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID6903023
Molecular FormulaC22H18ClN5O3S2
Molecular Weight500.01 g/mol
Exact Mass499.05
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C22H18ClN5O3S2/c1-15-18(21(23)28(26-15)16-8-3-2-4-9-16)14-24-25-22(29)17-10-5-6-11-19(17)27-33(30,31)20-12-7-13-32-20/h2-14,27H,1H3,(H,25,29)/b24-14+
InChIKeyQTHRGBBTGNWMTN-ZVHZXABRSA-N
XLogP4.46
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.01
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 6892772
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6892947
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6893134
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6893230
1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 164610255
N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164614150
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164617905
N-[(Z)-benzylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164619193
N-[(Z)-(4-methylphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164626378
N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164627688
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6893215
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6893264

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 6903023) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is QTHRGBBTGNWMTN-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H18ClN5O3S2/c1-15-18(21(23)28(26-15)16-8-3-2-4-9-16)14-24-25-22(29)17-10-5-6-11-19(17)27-33(30,31)20-12-7-13-32-20/h2-14,27H,1H3,(H,25,29)/b24-14+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 500.01 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 6903023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).